ChemSpider 2D Image | Imidazole-4-acetaldehyde | C5H6N2O

Imidazole-4-acetaldehyde

  • Molecular FormulaC5H6N2O
  • Average mass110.114 Da
  • Monoisotopic mass110.048012 Da
  • ChemSpider ID132948

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1H-Imidazol-4-yl)-acetaldehyde
1H-Imidazol-4-ylacetaldehyd [German] [ACD/IUPAC Name]
1H-Imidazol-4-ylacetaldehyde [ACD/IUPAC Name]
1H-Imidazol-4-ylacétaldéhyde [French] [ACD/IUPAC Name]
1H-Imidazole-4-acetaldehyde [ACD/Index Name]
1H-Imidazole-5-acetaldehyde
645-14-7 [RN]
Imidazole-4-acetaldehyde
(1h-imidazol-4-yl)acetaldehyde
(imidazol-4-yl)acetaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C05130 [DBID]
CHEBI:27398 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 358.8±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 174.7±27.4 °C
Index of Refraction: 1.538
Molar Refractivity: 28.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.60
ACD/LogD (pH 5.5): -1.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.70
Polar Surface Area: 46 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 91.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000315  (Modified Grain method)
    Subcooled liquid VP: 0.00101 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.352e+005
       log Kow used: -0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.031e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.941E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.39  (KowWin est)
  Log Kaw used:  -6.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0344
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9033  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8170  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7567
   Biowin6 (MITI Non-Linear Model):   0.9008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6460
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.135 Pa (0.00101 mm Hg)
  Log Koa (Koawin est  ): 6.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-005 
       Octanol/air (Koa) model:  6.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000804 
       Mackay model           :  0.00178 
       Octanol/air (Koa) model:  5.12E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.9150 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.157 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.541
      Log Koc:  0.549 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.608E+005  hours   (6702 days)
    Half-Life from Model Lake : 1.755E+006  hours   (7.311E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0698          2.31         1000       
   Water     40.7            360          1000       
   Soil      59.2            720          1000       
   Sediment  0.0747          3.24e+003    0          
     Persistence Time: 506 hr

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